MMsINC Database Search


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MMsINC code: MMs00644391

Type: Neutral
Formula: C₁₅H₁₉N₂+

SMILES:

[NH+](Cc1ccccc1)(Cc1cccnc1)CC

InChI:

InChI=1/C15H18N2/c1-2-17(12-14-7-4-3-5-8-14)13-15-9-6-10-16-11-15/h3-11H,2,12-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4955 kcal/mol

Physical Properties
Molecular Weight: 227.331 g/mol	logS: -2.06891	SlogP: 2.2194	Reactive groups: 0

Topological Properties
Globularity: 0.206383	Sterimol/B1: 2.31538	Sterimol/B2: 2.84248	Sterimol/B3: 4.93306
Sterimol/B4: 7.63023	Sterimol/L: 12.9405

Surface and Volume Properties
Accessible surface: 474.726	Positive charged surface: 329.002	Negative charged surface: 145.724	Volume: 254.25
Hydrophobic surface: 421.654	Hydrophilic surface: 53.072

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00644392
CHEMBRIDGE-ZINC00761390